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Abstract: Surface x-ray diffraction has been used to determine the quantitative structure of the (101) termination of anatase TiO2. The atomic displacements from the bulk-terminated structure are significantly different from those previously calculated with density functional theory (DFT) methods with discrepancies for the Ti displacements in the [10¯1] direction of up to 0.3Å.DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.
Publication Date: 14-Feb-2017
Electronic Publication Date: 14-Feb-2017
Citation: Treacy, Jon P.W., Hussain, Hadeel, Torrelles, Xavier, Grinter, David C., Cabailh, Gregory, Bikondoa, Oier, Nicklin, Christopher, Selcuk, Sencer, Selloni, Annabella, Lindsay, Robert, Thornton, Geoff. (2017). Geometric structure of anatase. Physical Review B, 95 (7), 10.1103/PhysRevB.95.075416
DOI: doi:10.1103/PhysRevB.95.075416
ISSN: 2469-9950
EISSN: 2469-9969
Pages: 95, 075416-1 - 075416-7
Type of Material: Journal Article
Journal/Proceeding Title: Physical Review B
Version: Final published version. This is an open access article.

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